Search results for: Simran Sharda

Authors: Simran Sharda

Abstract:

There is increasing evidence that leads psychologists today to believe that the attachment formed between a mother and child plays a much more profound role in later-life outcomes than previously expected. Particularly, the fact that a link may exist between maternal attachment and the development in addition to the severity of social anxiety in middle childhood seems to be gaining ground. This research will examine and address a myriad of major issues related to the impact of mother-child attachment: behaviors of children with different levels of secure attachment, various aspects of anxiety in relation to attachment security as well as other styles of mother-child attachments, especially avoidant attachment and over-attachment. This analysis serves to compile previous literature on the subject and touch light upon a logical extension of the research. Moreover, researchers have identified links between attachment and the externalization of problem behaviors: these behaviors may later manifest as social anxiety as well as increased severity and likelihood of PTSD diagnosis (an anxiety disorder). Furthermore, secure attachment has been linked to increased health benefits, cognitive skills, emotive socialization, and developmental psychopathology.

Keywords: child development, anxiety, cognition, developmental psychopathology, mother-child relationships, maternal, cognitive development

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Authors: Gautam Sharda

Abstract:

The concept of right speech is the third stage of the noble eightfold path as prescribed by the Buddha and followed by millions of practicing Buddhists. The Buddha lays a lot of importance on the notion of right speech (Samma Vacca). In the Angutara Nikaya, the Buddha mentioned what constitutes right speech, which is basically four kinds of abstentions; namely abstaining from false speech, abstaining from slanderous speech, abstaining from harsh or hateful speech and abstaining from idle chatter. The Buddha gives reasons in support of his view as to why abstaining from these four kinds of speeches is favourable not only for maintaining the peace and equanimity within an individual but also within a society. It is a known fact that when we say something harsh or slanderous to others, it eventually affects our individual peace of mind too. We also know about the many examples of hate speeches which have led to senseless cases of violence and which are well documented within our country and the world. Also, indulging in false speech is not a healthy sign for individuals within a group as this kind of a social group which is based on falsities and lies cannot really survive for long and will eventually lead to chaos. Buddha also told us to refrain from idle chatter or gossip as generally we have seen that idle chatter or gossip does more harm than any good to the individual and the society. Hence, if most of us actually inculcate this third stage (namely, right speech) of the noble eightfold path of the Buddha in our daily life, it would be highly beneficial both for the individual and for the harmony of the society.

Keywords: Buddhism, speech, individual, society

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Authors: Sharda Nara, Bansi Dhar Malhotra

Abstract:

Investigation of the vitamins as an electron transfer mediator could significantly assist in merging the area of tissue engineering and electronics required for the implantable therapeutic devices. The present study report that the molecules of folic acid released by Providencia rettgeri via fermentation route under the anoxic condition of the microbial fuel cell (MFC) exhibit characteristic electrochemical and optical properties, as indicated by absorption spectroscopy, photoluminescence (PL), and cyclic voltammetry studies. The absorption spectroscopy has depicted an absorption peak at 263 nm with a small bulge around 293 nm on day two of bacterial culture, whereas an additional peak was observed at 365 nm on the twentieth day. Furthermore, the PL spectra has indicated that the maximum emission occurred at various wavelengths 420, 425, 440, and 445 nm when excited by 310, 325, 350, and 365 nm. The change of emission spectra with varying excitation wavelength might be indicating the presence of tunable optical bands in the folic acid molecules co-related with the redox activity of the molecules. The results of cyclic voltammetry studies revealed that the oxidation and reduction occurred at 0.25V and 0.12V, respectively, indicating the electrochemical behavior of the folic acid. This could be inferred that the released folic acid molecules in a MFC might undergo inter as well as intra molecular electron transfer forming different intermediate states while transferring electrons to the electrode surface. Synchronization of electrochemical and optical properties of folic acid molecules could be potentially promising for the designing of electroactive scaffold and biocompatible conductive surface for the applications of tissue engineering and biofuel cells, respectively.

Keywords: biofuel cell, electroactivity, folic acid, tissue engineering

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Authors: Anukriti Verma, Bhawna Rathi, Shivani Sharda

Abstract:

Reactive Arthritis (ReA) is a disorder that causes inflammation in joints due to certain infections at distant sites in the body. ReA begins with stiffness, pain, and inflammation in these areas especially the ankles, knees, and hips. It gradually causes several complications such as conjunctivitis in the eyes, skin lesions in hand, feet and nails and ulcers in the mouth. Nowadays the diagnosis of ReA is based upon a differential diagnosis pattern. The parameters for differentiating ReA from other similar disorders include physical examination, history of the patient and a high index of suspicion. There are no standard lab tests or markers available for ReA hence the early diagnosis of ReA becomes difficult and the chronicity of disease increases with time. It is reported that enteric disorders such as Inflammatory Bowel Disease (IBD) that is inflammation in gastrointestinal tract namely Crohn’s Disease (CD) and Ulcerative Colitis (UC) are reported to be linked with ReA. Several microorganisms are found such as Campylobacter, Salmonella, Shigella and Yersinia causing IBD leading to ReA. The aim of our study was to perform the in-silico analysis in order to find interactions between microorganisms and human host causing IBD leading to ReA. A systems biology approach for metabolic network reconstruction and simulation was used to find the essential genes of the reported microorganisms. Interactomics study was used to find the interactions between the pathogen genes and human host. Genes such as nhaA (pathogen), dpyD (human), nagK (human) and kynU (human) were obtained that were analysed further using the functional, pathway and network analysis. These genes can be used as putative drug targets and biomarkers in future for early diagnosis, prevention, and treatment of IBD leading to ReA.

Keywords: drug targets, inflammatory bowel disease, reactive arthritis, systems biology

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Authors: Sharda Kumari, Saiman Shetty

Abstract:

Autonomous trucking is just one of the numerous significant shifts impacting fleet management services. The Society of Automotive Engineers (SAE) has defined six levels of vehicle automation that have been adopted internationally, including by the United States Department of Transportation. On public highways in the United States, organizations are testing driverless vehicles with at least Level 4 automation which indicates that a human is present in the vehicle and can disable automation, which is usually done while the trucks are not engaged in highway driving. However, completely driverless vehicles are presently being tested in the state of California. While autonomous trucking can increase safety, decrease trucking costs, provide solutions to trucker shortages, and improve efficiencies, logistics, too, requires advancements to keep up with trucking innovations. Given that artificial intelligence, machine learning, and automated procedures enable people to do their duties in other sectors with fewer resources, CRM (Customer Relationship Management) can be applied to the autonomous trucking business to provide the same level of efficiency. In a society witnessing significant digital disruptions, fleet management is likewise being transformed by technology. Utilizing strategic alliances to enhance core services is an effective technique for capitalizing on innovations and delivering enhanced services. Utilizing analytics on CRM systems improves cost control of fuel strategy, fleet maintenance, driver behavior, route planning, road safety compliance, and capacity utilization. Integration of autonomous trucks with automated fleet management, yard/terminal management, and customer service is possible, thus having significant power to redraw the lines between the public and private spheres in autonomous trucking logistics.

Keywords: autonomous vehicles, customer relationship management, customer experience, autonomous trucking, digital transformation

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Authors: Rajkumar Ghosh

Abstract:

Climate change has led to decreased water availability in the Gomti Nagar area of Uttar Pradesh, India. Climate change has reduced the amount of precipitation and increased the rate of evaporation. The region is heavily reliant on surface water sources (Gomti river, Sharda Canal) and groundwater. Efficient management of groundwater resources is crucial for addressing water shortages. These may include: Exploring alternative water sources, such as wastewater recycling and desalination, can help augment water supply and reduce dependency on rainfall-dependent sources. Promoting the use of water-efficient technologies in industries, agriculture, and water-efficient infrastructure in urban areas can contribute to reducing water demand and optimizing water use. Incorporating climate change considerations into urban planning and infrastructure development can help ensure water security in the face of future climate uncertainties. Addressing water scarcity in the Gomti Nagar area requires a multi-pronged approach that combines sustainable groundwater management practices, climate change adaptation strategies, and integrated water resource management. By implementing these measures, the region can work towards ensuring a more sustainable and reliable water supply in the context of climate change. Water is the most important natural resource for the existence of living beings in the Earth's ecosystem. On Earth, 1.2 percent of the water is drinkable, but only 0.3 percent is usable by people. Water scarcity is a growing concern in India due to the impact of climate change and over-exploitation of water resources. Excess groundwater withdrawal causes regular declines in groundwater level. Due to city boundary expansion and growing urbanization, the recharge point for groundwater tables is decreasing. Rainwater infiltration into the subsoil is also reduced by unplanned, uneven settlements in urban change.

Keywords: climate change, water scarcity, groundwater, rainfall, water supply

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Authors: Simran Ballani

Abstract:

The purpose of this paper is to call education professionals to implement etiquette and public speaking skills for preschoolers, primary, middle and higher school students. In this paper the author aims to present importance of etiquette learning and public speaking curriculum for preschoolers, reflect on experiences from implementation of the curriculum and discuss the effect of the said implementation on higher education/global job market. Author’s aim to introduce this curriculum was to provide children with innovative learning and all around development. This training of soft skills at kindergarten level can have a long term effect on their social behaviors which in turn can contribute to professional success once they are ready for campus recruitment/global job markets. Additionally, if preschoolers learn polite, appropriate behavior at early age, it will enable them to become more socially attentive and display good manners as an adult. It is easier to nurture these skills in a child rather than changing bad manners at adulthood. Preschool/Kindergarten education can provide the platform for children to learn these crucial soft skills irrespective of the ethnicity, economic or social background they come from. These skills developed at such early years can go a long way to shape them into better and confident individuals. Unfortunately, accessibility of the etiquette learning and public speaking skill education is not standardized in pre-primary or primary level and most of the time embedding into the kindergarten curriculum is next to nil. All young children should be provided with equal opportunity to learn these soft skills which are essential for finding their place in job market.

Keywords: Early Childhood Learning, , public speaking, , confidence building, , innovative learning

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Authors: Sharda Kumari

Abstract:

As the Covid-19 pandemic continues to leave its mark on the global business landscape, companies have had to adapt to new realities and find ways to sustain their operations amid social distancing measures, government restrictions, and heightened public health concerns. This unprecedented situation has placed considerable stress on both employees and employers, underscoring the need for innovative approaches to manage the risks associated with Covid-19 transmission in the workplace. In response to these challenges, the pandemic has accelerated the adoption of digital technologies, with an increasing preference for remote interactions and virtual collaboration. Customer relationship management (CRM) systems have risen to prominence as a vital resource for organizations navigating the post-pandemic world, providing a range of benefits that include acquiring new customers, generating insightful consumer data, enhancing customer relationships, and growing market share. In the context of pandemic management, CRM systems offer three primary advantages: (1) integration features that streamline operations and reduce the need for multiple, costly software systems; (2) worldwide accessibility from any internet-enabled device, facilitating efficient remote workforce management during a pandemic; and (3) the capacity for rapid adaptation to changing business conditions, given that most CRM platforms boast a wide array of remotely deployable business growth solutions, a critical attribute when dealing with a dispersed workforce in a pandemic-impacted environment. These advantages highlight the pivotal role of CRM systems in helping organizations remain resilient and adaptive in the face of ongoing global challenges.

Keywords: healthcare, CRM, customer relationship management, customer experience, digital transformation, pandemic response, patient monitoring, patient management, healthcare automation, electronic health record, patient billing, healthcare information systems, remote workforce, virtual collaboration, resilience, adaptable business models, integration features, CRM in healthcare, telehealth, pandemic management

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Authors: Varinder Kaur, Amanjit Kaur, Simran Kaur, Samriti Vaid

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Coating of fabrics with anti-microbial dyes is an adaptable technique of protection from various diseases. Natural dyes, which are known to possess antibacterial properties, can be used for antibacterial finishing of fibers like cotton, wool, bamboo and so many. Dyeing of fabrics with natural dyes normally requires the use of mordants so that dyes can stay on the fabric as well as into interstices of the fabric during multiple washings. In this study, the mordants used are alum and chitosan for ensuring a reasonable color fastness to light and washing. Chitosan is a natural polysaccharide having significant biological and chemical properties such as biodegradability, biocompatibility, bioactivity, microbial activity and polycationicity. The metal ion of alum mordant can act as electron acceptor for electron donor to form coordination bond with the dye molecule, making them insoluble in water. The dyeing of bamboo fabric using a natural dye extracted from turmeric has been studied using conventional dyeing method. Natural dye was extracted using water as solvent by Soxhlet extraction method. The extracted color was characterized by spectroscopic studies like UV/visible and further tested for antimicrobial activity. The effect of mordants on the dyeing outcome in terms of colour depth as well as fastness properties of the dyeing was investigated. It has been found that employing the conventional dyeing technique at 100 oC, the mordanted samples were deeper in depth than their unmordanted counterparts. The results of fastness properties of the dyed fabrics were fair to good. Turmeric extract was found to enhance microbial resistance of bamboo as well as was itself as a good cause of coloration. These textiles dyed with the turmeric as natural dye can be very useful in developing clothing for infants, elderly and infirm people to protect them against common infections. The outcome of this study will provide a new feature to the interface of dyeing and pharmaceutical industry.

Keywords: antimicrobial activity, bamboo fabric, natural dye, turmeric

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Authors: Hitakshi Mahendru, Advait Tambe, Simran Chandok, Niharika Sanadhya

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After the Second World War had come to an end, the Founding Fathers of the United Nations recognized a need for a supreme peacekeeping mechanism to act as a mediator between nations and moderate disputes that might blow up, if left unchecked. It has been more than seven decades since the establishment of the International Court of Justice (ICJ). When it was created, there were certain aim and objectives that the ICJ was intended to achieve. However, in today’s world, with change in political dynamics and international relations between countries, the ICJ has not succeeded in achieving several of these objectives. The ICJ is the only body in the international scenario that has the authority to regulate disputes between countries. However, in recent times, with countries like China disregarding the importance of the ICJ, there is no hope for the ICJ to command respect from other nations, thereby sending ICJ on a slow, yet steady path towards redundancy. The authority of the judgements given by the International Court of Justice, which is one of the main pillars of the United Nations, is questionable due to the forthcoming reactions from various countries on public platforms. The ICJ’s principal role within the United Nations framework is to settle peacefully international/bilateral disputes between the states that come under its jurisdiction and in accordance with the principles laid down in international law. By shedding light on the public backlash from the Chinese Government to the recent South China Sea judgement, we see the decreasing relevance of the ICJ in the contemporary world scenario. Philippines and China have wrangled over territory in the South China Sea for centuries but after the recent judgement the tension has reached an all-time high with China threatening to prosecute anybody as trespassers while continuing to militarise the disputed area. This paper will deal with the South China Sea judgement and the manner in which it has been received by the Chinese Government. Also, it will look into the consequences of counter-back. The authors will also look into the Marshall Island matter and propose a model judgement, in accordance with the principles of international law that would be the most suited for the given situation. Also, the authors will propose amendments in the working of the Security Council to ensure that the Marshal Island judgement is passed and accepted by the countries without any contempt.

Keywords: International Court of Justice, international law, Marshall Islands, South China Sea, United Nations Charter

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Authors: Simran Kaur, Paul J. Van Geel

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A coupled Thermal-Mechanical-Biological (TMB) model was developed for the analysis of impacts of temperatures on waste stabilization at a Municipal Solid Waste (MSW) landfill in Quebec, Canada using COMSOL Multiphysics, a finite element-based software. For waste placed in landfills in Northern climates during winter months, it can take months or even years before the waste approaches ideal temperatures for biodegradation to occur. Therefore, the proposed model links biodegradation induced strain in MSW to waste temperatures and corresponding heat generation rates as a result of anaerobic degradation. This provides a link between the thermal-biological and mechanical behavior of MSW. The thermal properties of MSW are further linked to density which is tracked and updated in the mechanical component of the model, providing a mechanical-thermal link. The settlement of MSW is modelled based on the concept of viscoelasticity. The specific viscoelastic model used is a single Kelvin – Voight viscoelastic body in which the finite element response is controlled by the elastic material parameters – Young’s Modulus and Poisson’s ratio. The numerical model was validated with 10 years of temperature and settlement data collected from a landfill in Ste. Sophie, Quebec. The coupled TMB modelling framework, which simulates placement of waste lifts as they are placed progressively in the landfill, allows for optimization of several thermal and mechanical parameters throughout the depth of the waste profile and helps in better understanding of temperature dependence of MSW stabilization. The model is able to illustrate how waste placed in the winter months can delay biodegradation-induced settlement and generation of landfill gas. A delay in waste stabilization will impact the utilization of the approved airspace prior to the placement of a final cover and impact post-closure maintenance. The model provides a valuable tool to assess different waste placement strategies in order to increase airspace utilization within landfills operating under different climates, in addition to understanding conditions for increased gas generation for recovery as a green and renewable energy source.

Keywords: coupled model, finite element modeling, landfill, municipal solid waste, waste stabilization

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Authors: Suraj Makkar, Asis Isor, Jeetendra Gupta, Simran Bareja, Maushumi K. Talukdar

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During the exploratory testing phase of an offshore oil and gas well, when the tubing string was pulled out after production testing, it was observed that there was visible corrosion/pitting in a few of the 3-1/2” API 5 CT L-80 Grade tubing. The area of corrosion was at the same location in all the tubing, i.e., just above the pin end. Since the corrosion was observed in the tubing within two months of their installation, it was a matter of concern, as it could lead to premature failures resulting in leakages and production loss and thus affecting the integrity of the asset. Therefore, the tubing was analysed to ascertain the mechanism of the corrosion occurring on its surface. During the visual inspection, it was observed that the corrosion was totally external, which was near the pin end, and no significant internal corrosion was observed. The chemical compositional analysis and mechanical properties (tensile and impact) show that the pipeline material was conforming to API 5 CT L-80 specifications. The metallographic analysis of the tubing revealed tempered martensitic microstructure. The grain size was observed to be different at the pin end as compared to the microstructure at base metal. The microstructures of the corroded area near threads reveal an oriented microstructure. The clearly oriented microstructure of the cold-worked zone near threads and the difference in microstructure represents inappropriate heat treatment after cold work. This was substantiated by hardness test results as well, which show higher hardness at the pin end in comparison to hardness at base metal. Scanning Electron Microscope (SEM) analysis revealed the presence of round and deep pits and cracks on the corroded surface of the tubing. The cracks were stress corrosion cracks in a corrosive environment arising out of the residual stress, which was not relieved after cold working, as mentioned above. Energy Dispersive Spectroscopy (EDS) analysis indicates the presence of mainly Fe₂O₃, Chlorides, Sulphides, and Silica in the corroded part indicating the interaction of the tubing with the well completion fluid and well bore environment. Thus it was concluded that residual stress after the cold working of male pins during threading and the corrosive environment acted in synergy to cause this pitting corrosion attack on the highly stressed zone along the circumference of the tubing just below the threaded area. Accordingly, the following suitable recommendations were given to avoid the recurrence of such corrosion problems in the wells. (i) After any kind of hot work/cold work, tubing should be normalized at full length to achieve uniform microstructure throughout its length. (ii) Heat treatment requirements (as per API 5 CT) should be part of technical specifications while at the procurement stage.

Keywords: pin end, microstructure, grain size, stress corrosion cracks

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Authors: K. C. Sharda

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Introduction: In the world, almost half of the population are lacking proper access to improved sanitation services. In Nepal, large number of people are living without access to any sanitation facility. Ecological sanitation toilet which is defined as water conserving and nutrient recycling system for use of human urine and excreta in agriculture would count a lot to utilize locally available resources, to regenerate soil fertility, to save national currency and to achieve the goal of elimination open defecation in country like Nepal. The objectives of the research were to test the efficacy of human urine for improving crop performance and to evaluate the feasibility of ecological sanitation in rural area of Central Nepal. Materials and Methods: The field investigation was carried out at Palung Village Development Committee (VDC) of Makawanpur District, Nepal from March – August, 2016. Five eco-san toilets in two villages (Angare and Bhot Khoriya) were constructed and questionnaire survey was carried out. During the questionnaire survey, respondents were asked about socio-economic parameters, farming practices, awareness of ecological sanitation and fertilizer value of human urine and excreta in agriculture. In prior to a field experiment, soil was sampled for analysis of basic characteristics. In the field experiment, cauliflower was cultivated for a month in the two sites to compare the fertilizer value of urine with chemical fertilizer and no fertilizer with three replications. The harvested plant samples were analyzed to understand the nutrient content in plant with different treatments. Results and Discussion: Eighty three percent respondents were engaged in agriculture growing mainly vegetables, which may raise the feasibility of ecological sanitation. In the study area, water deficiencies in dry season, high demand of chemical fertilizer, lack of sanitation awareness were found to be solved. The soil at Angare has sandier texture and lower nitrogen content compared to that in Bhot Khoriya. While the field experiment in Angare showed that the aboveground biomass of cauliflower in the urine fertilized plot were similar with that in the chemically fertilized plot and higher than those in the non-fertilized plots, no significant difference among the treatments were found in Bhot Khoriya. The more distinctive response of crop growth to the three treatments in the former might be attributed to the poorer soil productivity, which in turn could be caused by the poorer inherent soil fertility and the poorer past management by the farmer in Angare. Thus, use of urine as fertilizer could help poor farmers with low quality soil. The significantly different content of nitrogen and potassium in the plant samples among three treatments in Bhot Khoriya would require further investigation. When urine is utilized as a fertilizer, the productivity could be increased and the money to buy chemical fertilizer would be utilized in other livelihood activities. Ecological sanitation is feasible in the area with similar socio-economic parameter.

Keywords: cauliflower, chemical fertilizer, ecological sanitation, Nepal, urine

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Authors: Simran Gill, Samuel Bartels

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Turfgrass is an important component of urban and rural lawns and landscapes. However, broadleaf weeds such as dandelions (Taraxacum officinale) and white clovers (Trifolium repens) pose major challenges to the health and aesthetics of turfgrass fields. Chemical weed control methods, such as 2,4-D weedicides, have been widely deployed; however, their safety and environmental impacts are often debated. Alternative, environmentally friendly control methods have been considered, but experimental tests for their effectiveness have been limited. This study investigates the use and effectiveness of nitrogen and iron compounds as nutrient management methods of weed control. In a two-phase experiment, the first conducted on a blend of cool season turfgrasses in plastic containers, the blend included Perennial ryegrass (Lolium perenne), Kentucky bluegrass (Poa pratensis) and Creeping red fescue (Festuca rubra) grown under controlled conditions in the greenhouse, involved the application of different combinations of nitrogen (urea and ammonium sulphate) and iron (chelated iron and iron sulphate) compounds and their combinations (urea × chelated iron, urea × iron sulphate, ammonium sulphate × chelated iron, ammonium sulphate × iron sulphate) contrasted with chemical 2, 4-D weedicide and a control (no application) treatment. There were three replicates of each of the treatments, resulting in a total of 30 treatment combinations. The parameters assessed during weekly data collection included a visual quality rating of weeds (nominal scale of 0-9), number of leaves, longest leaf span, number of weeds, chlorophyll fluorescence of grass, the visual quality rating of grass (0-9), and the weight of dried grass clippings. The results drawn from the experiment conducted over the period of 12 weeks, with three applications each at an interval of every 4 weeks, stated that the combination of ammonium sulphate and iron sulphate appeared to be most effective in halting the growth and establishment of dandelions and clovers while it also improved turf health. The second phase of the experiment, which involved the ammonium sulphate × iron sulphate, weedicide, and control treatments, was conducted outdoors on already established perennial turf with weeds under natural field conditions. After 12 weeks of observation, the results were comparable among the treatments in terms of weed control, but the ammonium sulphate × iron sulphate treatment fared much better in terms of the improved visual quality of the turf and other quality ratings. Preliminary results from these experiments thus suggest that nutrient management based on nitrogen and iron compounds could be a useful environmentally friendly alternative for controlling broadleaf weeds and improving the health and quality of turfgrass.

Keywords: broadleaf weeds, nitrogen, iron, turfgrass

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Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

Abstract:

Photoinduced tautomerization reactions have been the centre of attention among the scientific community over the past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered a model system for DNA base pairing and to understand the role of such tautomerization reactions in mutations. To the best of our knowledge, extensive studies have been carried out on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phases. Derivatives of the above molecule, like 2,7- and 2,6-diazaindoles are proposed to have even better photophysical properties due to the presence of -aza group on the 2nd position. However, there are studies in the solution phase that suggest the relevance of these molecules, but there are no experimental studies reported in the gas phase yet. In our current investigation, we present the first gas phase spectroscopic data of 2,7-diazaindole (2,7-DAI) and its solvent cluster (2,7-DAI-H2O). In this, we have employed state-of-the-art laser spectroscopic methods such as fluorescence excitation (LIF), dispersed fluorescence (DF), resonant two-photon ionization-time of flight mass spectrometry (2C-R2PI), photoionization efficiency spectroscopy (PIE), IR-UV double resonance spectroscopy, i.e., fluorescence-dip infrared spectroscopy (FDIR) and resonant ion-dip infrared spectroscopy (IDIR) to understand the electronic structure of the molecule. The origin band corresponding to the S1 ← S0 transition of the bare 2,7-DAI is found to be positioned at 33910 cm-1, whereas the origin band corresponding to S1 ← S0 transition of the 2,7-DAI-H2O is positioned at 33074 cm-1. The red-shifted transition in the case of solvent cluster suggests the enhanced feasibility of excited state hydrogen/ proton transfer. The ionization potential for the 2,7-DAI molecule is found to be 8.92 eV which is significantly higher than the previously reported 7AI (8.11 eV) molecule, making it a comparatively complex molecule to study. The ionization potential is reduced by 0.14 eV in the case of 2,7-DAI-H2O (8.78 eV) cluster compared to that of 2,7-DAI. Moreover, on comparison with the available literature values of 7AI, we found the origin band of 2,7-DAI and 2,7-DAI-H2O to be red-shifted by -729 and -280 cm-1 respectively. The ground and excited state N-H stretching frequencies of the 27DAI molecule were determined using fluorescence-dip infrared spectra (FDIR) and resonant ion dip infrared spectroscopy (IDIR), obtained at 3523 and 3467 cm-1, respectively. The lower value of vNH in the electronically excited state of 27DAI implies the higher acidity of the group compared to the ground state. Moreover, we have done extensive computational analysis, which suggests that the energy barrier in the excited state reduces significantly as we increase the number of catalytic solvent molecules (S= H2O, NH3) as well as the polarity of solvent molecules. We found that the ammonia molecule is a better candidate for hydrogen transfer compared to water because of its higher gas-phase basicity. Further studies are underway to understand the excited state dynamics and photochemistry of such N-rich chromophores.

Keywords: excited state hydrogen transfer, supersonic expansion, gas phase spectroscopy, IR-UV double resonance spectroscopy, laser induced fluorescence, photoionization efficiency spectroscopy

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Authors: Simran Baweja, Bhavika Kalal, Surajit Maity

Abstract:

Photoinduced tautomerization reactions have been the centre of attention among scientific community over past several decades because of their significance in various biological systems. 7-azaindole (7AI) is considered as a model system for DNA base pairing and to understand the role of such tautomerization reactions in mutations. To the best of our knowledge, extensive studies have been carried on 7-azaindole and its solvent clusters exhibiting proton/ hydrogen transfer in both solution as well as gas phase. Derivatives of above molecule, like 2,7- and 2,6-diazaindoles are proposed to have even better photophysical properties due to the presence of -aza group on the 2nd position. However, there are a few studies in the solution phase which suggest the relevance of these molecules, but there are no experimental studies reported in the gas phase yet. In our current investigation, we present the first gas phase spectroscopic data of 2,7-diazaindole (2,7-DAI) and its solvent cluster (2,7-DAI-H2O). In this, we have employed state-of-the-art laser spectroscopic methods such as fluorescence excitation (LIF), dispersed fluorescence (DF), resonant two-photon ionization time of flight mass spectrometry (2C-R2PI), photoionization efficiency spectroscopy (PIE), IR-UV double resonance spectroscopy i.e. fluorescence-dip infrared spectroscopy (FDIR) and resonant ion-dip infrared spectroscopy (IDIR) to understand the electronic structure of the molecule. The origin band corresponding to S1 ← S0 transition of the bare 2,7-DAI is found to be positioned at 33910 cm-1 whereas the origin band corresponding to S1 ← S0 transition of the 2,7-DAI-H2O is positioned at 33074 cm-1. The red shifted transition in case of solvent cluster suggests the enhanced feasibility of excited state hydrogen/ proton transfer. The ionization potential for the 2,7-DAI molecule is found to be 8.92 eV, which is significantly higher that the previously reported 7AI (8.11 eV) molecule, making it a comparatively complex molecule to study. The ionization potential is reduced by 0.14 eV in case of 2,7-DAI-H2O (8.78 eV) cluster compared to that of 2,7-DAI. Moreover, on comparison with the available literature values of 7AI, we found the origin band of 2,7-DAI and 2,7-DAI-H2O to be red shifted by -729 and -280 cm-1 respectively. The ground and excited state N-H stretching frequencies of the 27DAI molecule were determined using fluorescence-dip infrared spectra (FDIR) and resonant ion dip infrared spectroscopy (IDIR), obtained at 3523 and 3467 cm-1, respectively. The lower value of vNH in the electronic excited state of 27DAI implies the higher acidity of the group compared to the ground state. Moreover, we have done extensive computational analysis, which suggests that the energy barrier in excited state reduces significantly as we increase the number of catalytic solvent molecules (S= H2O, NH3) as well as the polarity of solvent molecules. We found that the ammonia molecule is a better candidate for hydrogen transfer compared to water because of its higher gas-phase basicity. Further studies are underway to understand the excited state dynamics and photochemistry of such N-rich chromophores.

Keywords: photoinduced tautomerization reactions, gas phse spectroscopy, ), IR-UV double resonance spectroscopy, resonant two-photon ionization time of flight mass spectrometry (2C-R2PI)

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